Vibrational Frequencies calculated at MP2=FULL/6-311G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
3563 |
3374 |
0.95 |
94.63 |
0.13 |
0.23 |
| 2 |
A' |
3138 |
2972 |
39.16 |
83.26 |
0.38 |
0.55 |
| 3 |
A' |
3036 |
2875 |
80.42 |
128.70 |
0.12 |
0.22 |
| 4 |
A' |
1751 |
1659 |
36.36 |
6.49 |
0.75 |
0.86 |
| 5 |
A' |
1543 |
1461 |
7.83 |
15.84 |
0.70 |
0.82 |
| 6 |
A' |
1501 |
1422 |
1.58 |
5.09 |
0.70 |
0.82 |
| 7 |
A' |
1214 |
1150 |
12.45 |
2.73 |
0.49 |
0.66 |
| 8 |
A' |
1098 |
1040 |
8.55 |
9.12 |
0.28 |
0.44 |
| 9 |
A' |
911 |
863 |
179.44 |
2.77 |
0.64 |
0.78 |
| 10 |
A" |
3658 |
3464 |
0.10 |
57.38 |
0.75 |
0.86 |
| 11 |
A" |
3181 |
3013 |
31.52 |
68.02 |
0.75 |
0.86 |
| 12 |
A" |
1563 |
1480 |
4.42 |
15.92 |
0.75 |
0.86 |
| 13 |
A" |
1394 |
1320 |
0.12 |
2.95 |
0.75 |
0.86 |
| 14 |
A" |
1000 |
947 |
0.01 |
0.23 |
0.75 |
0.86 |
| 15 |
A" |
341 |
323 |
45.69 |
1.42 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 14445.0 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 13680.9 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.